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CAS RN: 359424-44-5
5-CHLORO-3-(3,5-DIFLUOROPHENYL)ISOXAZOLE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS359424-44-5
- Purity/Analytical Methods: >99.0%
359424-44-5 / 5-chloro-3-(3,5-difluorophenyl)-1,2-oxazole
Basic Information
CAS
359424-44-5
Multi CAS
No
Molecular Formula
C9H4CLF2NO
Molecular Weight
215.580000
Exact Mass
214.994948
InChI
InChI=1S/C9H4ClF2NO/c10-9-4-8(13-14-9)5-1-6(11)3-7(12)2-5/h1-4H
InChIKey
IPKTWEZJFMXOSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.87
TPSA
26.03
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
3.2
Consensus LogP
3.12
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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